#------------------------------------------------------------------------------
#$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $
#$Revision: 26848 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/01/18/2011815.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_2011815
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2001
_journal_volume  57
_journal_page_first  323
_journal_page_last  324
_publ_section_title
;
Tris(tert-butyl)phosphine selenide - the missing link in
tris(tert-butyl)phosphine chalcogenide structures, ^t^Bu~3~P=X
(X = O, S, Se, Te)
;
loop_
_publ_author_name
  'Steinberger, Hans-Uwe'
  'Ziemer, Burkhard'
  'Meisel, Manfred'
_chemical_formula_moiety  'C12 H27 P Se'
_chemical_formula_sum  'C12 H27 P Se'
_chemical_formula_weight  281.27
_symmetry_cell_setting  cubic
_symmetry_space_group_name_H-M  'P a -3'
_symmetry_space_group_name_Hall  '-P 2ac 2ab 3'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x+1/2, -y, z+1/2'
  'x+1/2, -y+1/2, -z'
  '-x, y+1/2, -z+1/2'
  'y, z, x'
  '-y+1/2, -z, x+1/2'
  'y+1/2, -z+1/2, -x'
  '-y, z+1/2, -x+1/2'
  'z, x, y'
  '-z, x+1/2, -y+1/2'
  '-z+1/2, -x, y+1/2'
  'z+1/2, -x+1/2, -y'
  '-x, -y, -z'
  'x-1/2, y, -z-1/2'
  '-x-1/2, y-1/2, z'
  'x, -y-1/2, z-1/2'
  '-y, -z, -x'
  'y-1/2, z, -x-1/2'
  '-y-1/2, z-1/2, x'
  'y, -z-1/2, x-1/2'
  '-z, -x, -y'
  'z, -x-1/2, y-1/2'
  'z-1/2, x, -y-1/2'
  '-z-1/2, x-1/2, y'
_cell_length_a  14.4773(18)
_cell_length_b  14.4773(18)
_cell_length_c  14.4773(18)
_cell_angle_alpha  90
_cell_angle_beta  90
_cell_angle_gamma  90
_cell_volume  3034.3(7)
_cell_formula_units_Z  8
_cell_measurement_temperature  180(2)
_exptl_crystal_density_diffrn  1.231
_diffrn_ambient_temperature  180(2)
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_type_symbol
  C1  .31865(11)  .68057(10)  .02827(10)  .0321(3) Uani d D 1 . . C
  C2  .3603(3)  .7760(2)  .0040(2)  .0448(9) Uani d PD  .698(9) A 1 C
  H2A  .3397  .8219  .0494  .054 Uiso calc PR  .698(9) A 1 H
  H2B  .3398  .7946  -.0578  .054 Uiso calc PR  .698(9) A 1 H
  H2C  .4279  .7721  .0051  .054 Uiso calc PR  .698(9) A 1 H
  C2S  .3102(9)  .7853(5)  .0135(5)  .046(2) Uani d PD  .302(9) A 2 C
  H2S1  .2640  .8105  .0561  .055 Uiso calc PR  .302(9) A 2 H
  H2S2  .2912  .7977  -.0503  .055 Uiso calc PR  .302(9) A 2 H
  H2S3  .3701  .8147  .0252  .055 Uiso calc PR  .302(9) A 2 H
  C3  .3561(3)  .6083(3)  -.0398(2)  .0422(8) Uani d PD  .698(9) A 1 C
  H3A  .4226  .6003  -.0300  .051 Uiso calc PR  .698(9) A 1 H
  H3B  .3450  .6292  -.1033  .051 Uiso calc PR  .698(9) A 1 H
  H3C  .3245  .5493  -.0297  .051 Uiso calc PR  .698(9) A 1 H
  C3S  .3922(7)  .6412(8)  -.0403(5)  .046(2) Uani d PD  .302(9) A 2 C
  H3SA  .4002  .5749  -.0292  .055 Uiso calc PR  .302(9) A 2 H
  H3SB  .4513  .6729  -.0307  .055 Uiso calc PR  .302(9) A 2 H
  H3SC  .3714  .6511  -.1039  .055 Uiso calc PR  .302(9) A 2 H
  C4  .2124(2)  .6899(3)  .0141(2)  .0423(9) Uani d PD  .698(9) A 1 C
  H4A  .1879  .7363  .0568  .051 Uiso calc PR  .698(9) A 1 H
  H4B  .1827  .6303  .0260  .051 Uiso calc PR  .698(9) A 1 H
  H4C  .1998  .7091  -.0496  .051 Uiso calc PR  .698(9) A 1 H
  C4S  .2246(5)  .6397(8)  .0025(4)  .044(2) Uani d PD  .302(9) A 2 C
  H4SA  .2263  .5725  .0101  .053 Uiso calc PR  .302(9) A 2 H
  H4SB  .2104  .6547  -.0620  .053 Uiso calc PR  .302(9) A 2 H
  H4SC  .1768  .6658  .0428  .053 Uiso calc PR  .302(9) A 2 H
  P  .34528(2)  .65472(2)  .15472(2)  .02013(14) Uani d S 1 A . P
  Se  .260232(9)  .739768(9)  .239768(9)  .02804(10) Uani d S 1 . . Se
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
  C1  .0382(8)  .0351(8)  .0230(7)  .0052(6)  -.0013(6)  -.0008(6)
  C2  .063(3)  .0385(16)  .0333(14)  .0033(15)  .0060(15)  .0119(11)
  C2S  .074(7)  .038(3)  .025(3)  .012(4)  .002(3)  .007(2)
  C3  .050(2)  .053(2)  .0242(12)  .0093(14)  -.0022(14)  -.0099(14)
  C3S  .058(6)  .055(6)  .025(3)  .016(4)  .003(3)  -.005(3)
  C4  .0406(15)  .051(2)  .0348(14)  .0116(14)  -.0121(10)  -.0015(13)
  C4S  .045(4)  .057(5)  .029(3)  .007(3)  -.004(2)  -.004(3)
  P  .02013(14)  .02013(14)  .02013(14)  .00120(12)  .00120(12)  -.00120(12)
  Se  .02804(10)  .02804(10)  .02804(10)  .00518(5)  .00518(5)  -.00518(5)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
  C1 C4S . 1.531(7) ?
  C1 C3 . 1.537(4) ?
  C1 C2S . 1.537(7) ?
  C1 C2 . 1.548(3) ?
  C1 C4 . 1.558(3) ?
  C1 C3S . 1.564(8) ?
  C1 P . 1.9079(14) ?
  P C1 11_564 1.9079(14) ?
  P C1 8_655 1.9079(14) ?
  P Se . 2.1326(6) ?
_cod_database_code 2011815